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Structure & Ligand based drug designs can be used to optimize a lead compound's binding affinity, specificity to a target of interest while enhancing efficacy parameters, by eliminating unwanted properties to yield more efficient candidates. Such strategies have tremendous potential to save time and money to identify a new drug candidate compared to high throughput screening (HTS).
 
Table 2: The differences between Structure Based Drug Design
(SBDD) and Ligand Based Drug Design (LBDD)

Structure Based Drug Design
(SBDD)

Ligand Based Drug Design
(LBDD)

• 3D Structural information of the drug
   target is a prerequisite for the development
   of its inhibitor.
• The structure of the target is
determined by
   experimental techniques such as X-ray
   crystallography or NMR.
• Also, uses computational
methods like
   threading & homology modeling to predict
   protein structure.
• HTS and docking methods are
used to find
   small molecule hits.

• 3D Structural information of the drug
   target is not needed but relies on
   knowledge of small molecules and
   their binding potencies to the drug
   target of interest.
• 3D quantitative structure activity
   relationships (3D QSAR) and
   pharmacophore modeling are
   routinely used.
• Provides predictive models suitable

   for lead identification & optimization


Scientists at PHARMA Inventor Inc. have working experiences & proprietary knowledge, techniques in employing Structure & Ligand based drug design and other computer aided drug design methods from various drug discovery programs.